CID 11980071

2-propanol, 1-((2-chloro-6-(1-(1h-imidazol-1-yl)vinyl)-5-methyl)phenoxy)-3-(isopropylamino)-,oxalate (3:5)

Structural Information

Molecular Formula
C18H24ClN3O2
SMILES
CC1=C(C(=C(C=C1)Cl)OCC(CNC(C)C)O)C(=C)N2C=CN=C2
InChI
InChI=1S/C18H24ClN3O2/c1-12(2)21-9-15(23)10-24-18-16(19)6-5-13(3)17(18)14(4)22-8-7-20-11-22/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3
InChIKey
ZYGGYFVFHITDCU-UHFFFAOYSA-N
Compound name
1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

349.1557 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.162976 184.0
[M+Na]+ 372.144918 190.1
[M-H]- 348.148424 186.7
[M+NH4]+ 367.189523 196.2
[M+K]+ 388.118858 184.7
[M+H-H2O]+ 332.152960 175.7
[M+HCOO]- 394.153901 197.8
[M+CH3COO]- 408.169551 214.5
[M+Na-2H]- 370.130366 181.4
[M]+ 349.15515142 187.4
[M]- 349.15624858 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe